3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide

C13H19BrN2O2 — CID 65323932

IUPAC3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
SMILESCOc1ccc(Br)c(CNCCC(=O)N(C)C)c1
InChIInChI=1S/C13H19BrN2O2/c1-16(2)13(17)6-7-15-9-10-8-11(18-3)4-5-12(10)14/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyKOSRTOZBDBQMEG-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.03
Rot. Bonds6

About 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide

3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide (PubChem CID 65323932) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
PubChem CID65323932
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
SMILESCOc1ccc(Br)c(CNCCC(=O)N(C)C)c1
InChIInChI=1S/C13H19BrN2O2/c1-16(2)13(17)6-7-15-9-10-8-11(18-3)4-5-12(10)14/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyKOSRTOZBDBQMEG-UHFFFAOYSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
CID 65323934
3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115751534
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 97336153
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
2-amino-N-[(2-bromo-5-methoxyphenyl)methyl]acetamide
CID 119297083
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide
CID 106263370

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide (CID 65323932) is 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide is COc1ccc(Br)c(CNCCC(=O)N(C)C)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide?
The InChIKey is KOSRTOZBDBQMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-16(2)13(17)6-7-15-9-10-8-11(18-3)4-5-12(10)14/h4-5,8,15H,6-7,9H2,1-3H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide?
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide has a molecular weight of 315.21 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 65323932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).